Task 38679274

Name test_533-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND0638_0
Workunit 31621056
Created 26 Oct 2026, 20:01:56 UTC
Sent 26 Oct 2026, 20:01:59 UTC
Report deadline 31 Oct 2026, 20:01:59 UTC
Received 26 Oct 2026, 20:28:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630626
Run time 23 min 13 sec
CPU time 20 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 40,323.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.16 MB
Peak swap size 5.45 GB
Peak disk usage 3.32 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:03:26 (30644): wrapper (7.9.26016): starting
16:03:26 (30644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
16:03:27 (30644): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:03:27 (30644): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\12\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\12\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:28:10 (30644): C:/Windows/system32/cmd.exe exited; CPU time 1253.671875
16:28:10 (30644): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 34098361 bytes.
Dumping objects ->
{3835576} normal block at 0x000001DAD2B8DDC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000001DAD2B8D9D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x000001DAD0ED57B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x000001DAD0ED5740, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001DAD0ED5820, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x000001DAD2BD8B40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835488} normal block at 0x000001DAD0ECD830, 8 bytes long.
 Data: <  8&#209;&#218;   > 00 00 38 D1 DA 01 00 00 
{3833961} normal block at 0x000001DAD0ECE230, 8 bytes long.
 Data: <&#192;C&#195;&#210;&#218;   > C0 43 C3 D2 DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DAD0ED1CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DAD0EC6840, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001DAD0ED60E0, 16 bytes long.
 Data: <&#248;p&#237;&#208;&#218;           > F8 70 ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DAD0ED6590, 16 bytes long.
 Data: <&#208;p&#237;&#208;&#218;           > D0 70 ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DAD0ECFC50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001DAD0ED64F0, 16 bytes long.
 Data: <&#168;p&#237;&#208;&#218;           > A8 70 ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DAD0ED62C0, 16 bytes long.
 Data: < p&#237;&#208;&#218;           > 80 70 ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DAD0ED6180, 16 bytes long.
 Data: <Xp&#237;&#208;&#218;           > 58 70 ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DAD0ED6090, 16 bytes long.
 Data: <0p&#237;&#208;&#218;           > 30 70 ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DAD0ED54A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001DAD0ED61D0, 16 bytes long.
 Data: <&#184;&#247;&#235;&#208;&#218;           > B8 F7 EB D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DAD0ECFFB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001DAD0ED6C20, 16 bytes long.
 Data: < &#247;&#235;&#208;&#218;           > 90 F7 EB D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DAD0ED6130, 16 bytes long.
 Data: <h&#247;&#235;&#208;&#218;           > 68 F7 EB D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DAD0ED6680, 16 bytes long.
 Data: <@&#247;&#235;&#208;&#218;           > 40 F7 EB D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DAD0ED6810, 16 bytes long.
 Data: < &#247;&#235;&#208;&#218;           > 18 F7 EB D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DAD0ED6720, 16 bytes long.
 Data: <&#240;&#246;&#235;&#208;&#218;           > F0 F6 EB D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DAD0ED6D10, 16 bytes long.
 Data: <&#200;&#246;&#235;&#208;&#218;           > C8 F6 EB D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DAD0ECFBF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001DAD0ED5FF0, 16 bytes long.
 Data: <&#160;&#246;&#235;&#208;&#218;           > A0 F6 EB D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DAD0EBF6A0, 320 bytes long.
 Data: <&#240;_&#237;&#208;&#218;   &#240;&#251;&#236;&#208;&#218;   > F0 5F ED D0 DA 01 00 00 F0 FB EC D0 DA 01 00 00 
{276} normal block at 0x000001DAD0ED5FA0, 16 bytes long.
 Data: < p&#237;&#208;&#218;           > 10 70 ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DAD0ED67C0, 16 bytes long.
 Data: <&#232;o&#237;&#208;&#218;           > E8 6F ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DAD0ECFA10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001DAD0ED6400, 16 bytes long.
 Data: <&#192;o&#237;&#208;&#218;           > C0 6F ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DAD0ECFB90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001DAD0ED6D60, 16 bytes long.
 Data: < o&#237;&#208;&#218;           > 08 6F ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DAD0ED6950, 16 bytes long.
 Data: <&#224;n&#237;&#208;&#218;           > E0 6E ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DAD0ED5E60, 16 bytes long.
 Data: <&#184;n&#237;&#208;&#218;           > B8 6E ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DAD0ED63B0, 16 bytes long.
 Data: < n&#237;&#208;&#218;           > 90 6E ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DAD0ED5F50, 16 bytes long.
 Data: <hn&#237;&#208;&#218;           > 68 6E ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DAD0ED6360, 16 bytes long.
 Data: <@n&#237;&#208;&#218;           > 40 6E ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DAD0ED6A40, 16 bytes long.
 Data: < X&#237;&#208;&#218;           > 90 58 ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DAD0ED5890, 40 bytes long.
 Data: <@j&#237;&#208;&#218;   @&#139;&#189;&#210;&#218;   > 40 6A ED D0 DA 01 00 00 40 8B BD D2 DA 01 00 00 
{262} normal block at 0x000001DAD0ED6310, 16 bytes long.
 Data: < n&#237;&#208;&#218;           > 20 6E ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DAD0ED6A90, 16 bytes long.
 Data: <&#248;m&#237;&#208;&#218;           > F8 6D ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DAD0ED05B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001DAD0ED5EB0, 16 bytes long.
 Data: <&#208;m&#237;&#208;&#218;           > D0 6D ED D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DAD0ED6DD0, 992 bytes long.
 Data: <&#176;^&#237;&#208;&#218;   &#176; &#237;&#208;&#218;   > B0 5E ED D0 DA 01 00 00 B0 05 ED D0 DA 01 00 00 
{94} normal block at 0x000001DAD0ECFE90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001DAD0ECE140, 16 bytes long.
 Data: <&#160;&#243;&#235;&#208;&#218;           > A0 F3 EB D0 DA 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001DAD0EBF3A0, 40 bytes long.
 Data: <@&#225;&#236;&#208;&#218;    &#254;&#236;&#208;&#218;   > 40 E1 EC D0 DA 01 00 00 90 FE EC D0 DA 01 00 00 
{71} normal block at 0x000001DAD0ECE280, 16 bytes long.
 Data: < &#234;X2&#247;           > 80 EA 58 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DAD0ECE460, 16 bytes long.
 Data: <@&#233;X2&#247;           > 40 E9 58 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DAD0ECD880, 16 bytes long.
 Data: <&#248;WU2&#247;           > F8 57 55 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DAD0ECE000, 16 bytes long.
 Data: <&#216;WU2&#247;           > D8 57 55 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DAD0ECE410, 16 bytes long.
 Data: <P U2&#247;           > 50 04 55 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DAD0ECE050, 16 bytes long.
 Data: <0 U2&#247;           > 30 04 55 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DAD0ECE500, 16 bytes long.
 Data: <&#224; U2&#247;           > E0 02 55 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DAD0ECDB00, 16 bytes long.
 Data: <  U2&#247;           > 10 04 55 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DAD0ECE5A0, 16 bytes long.
 Data: <p U2&#247;           > 70 04 55 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DAD0ECD9C0, 16 bytes long.
 Data: < &#192;S2&#247;           > 18 C0 53 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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